3-[[4-[4-[(ethylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide

C20H24N6O4S2 — CID 69262625

IUPAC3-[[4-[4-[(ethylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
SMILESCCS(=O)(=O)NCc1ccc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2C)cc1
InChIInChI=1S/C20H24N6O4S2/c1-3-31(27,28)23-13-15-7-9-16(10-8-15)24-19-14(2)12-22-20(26-19)25-17-5-4-6-18(11-17)32(21,29)30/h4-12,23H,3,13H2,1-2H3,(H2,21,29,30)(H2,22,24,25,26)
InChIKeyVEWSKEPRWNGQMQ-UHFFFAOYSA-N
MW476.58 g/mol
LogP2.36
Rot. Bonds9

About 3-[[4-[4-[(ethylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide

3-[[4-[4-[(ethylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 69262625) has the molecular formula C20H24N6O4S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is 3-[[4-[4-[(ethylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[4-[(ethylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID69262625
Molecular FormulaC20H24N6O4S2
Molecular Weight476.58 g/mol
Exact Mass476.13
IUPAC Name3-[[4-[4-[(ethylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
SMILESCCS(=O)(=O)NCc1ccc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2C)cc1
InChIInChI=1S/C20H24N6O4S2/c1-3-31(27,28)23-13-15-7-9-16(10-8-15)24-19-14(2)12-22-20(26-19)25-17-5-4-6-18(11-17)32(21,29)30/h4-12,23H,3,13H2,1-2H3,(H2,21,29,30)(H2,22,24,25,26)
InChIKeyVEWSKEPRWNGQMQ-UHFFFAOYSA-N
XLogP2.36
TPSA156.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[5-methyl-4-[4-[(propan-2-ylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 24743703
3-[[4-[3-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 46836373
2-methyl-5-[[5-methyl-4-[4-[(2,2,2-trifluoroethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 24743767
N-benzyl-3-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69263619
2-amino-N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]-4-methyl-1,3-thiazole-5-sulfonamide
CID 24743541
3-[[5-methyl-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 163925586
N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]thiophene-2-sulfonamide
CID 69263213
2-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide
CID 68874129
3-[[5-methyl-4-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 67046996
3-[[5-methyl-4-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 67047165
4-[[5-fluoro-4-[4-[(methylsulfonylmethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 87758167
3-[[5-methyl-2-[4-(2-pyrrolidin-2-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;hydrate;dihydrochloride
CID 173499962

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[(ethylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-[4-[(ethylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide (CID 69262625) is 3-[[4-[4-[(ethylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-[4-[(ethylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-[4-[(ethylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide is CCS(=O)(=O)NCc1ccc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2C)cc1.
What is the InChIKey of 3-[[4-[4-[(ethylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is VEWSKEPRWNGQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O4S2/c1-3-31(27,28)23-13-15-7-9-16(10-8-15)24-19-14(2)12-22-20(26-19)25-17-5-4-6-18(11-17)32(21,29)30/h4-12,23H,3,13H2,1-2H3,(H2,21,29,30)(H2,22,24,25,26).
What are the key properties of 3-[[4-[4-[(ethylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-[4-[(ethylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 476.58 g/mol, XLogP of 2.36, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[(ethylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 69262625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).